Gaussian 16 GINC-EXP-6-30 KEVINKWY Title Card Required ES64L-G16RevC.01 18-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 32 32 (5D, 7F) def2TZVP RwB97XD def2TZVP FOpt # opt=gdiis freq rwb97xd scrf=(solvent=diethylether) nosymm def2tzvp 332.6245223999999 0 1 AuxInfo=1/0/N:1;4;7;10;11;12;13;14;15;18;29;28;24;25;26;27;30;31;32;23;2;3;5;6;8;9;16;17;19;20;21;22/rA:32nC0H0H0C0H0H0C0H0H0C0C0C0C0C0C0H0H0C0H0H0H0H0S0F0F0F0F0Cl0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7715,1.5067,-.7035;2.6938,1.3435,-.1276;1.8897,1.2414,-1.7639;-.2827,2.1134,-.934;-1.2427,2.5061,-.5693;-.3055,1.8896,-2.0102;.6658,2.2339,.9964;-.2292,2.6349,1.4934;1.512,2.1208,1.6892;.9892,2.7984,-.3998;.4397,1.0811,-.0225;-.0033,-.3025,.281;-1.3381,-.7269,.9646;.7206,-1.3371,1.1923;-.2318,-1.455,-.7404;-2.2598,-.5667,.3893;-1.4539,-.4663,2.0252;-.5531,-2.0094,.6567;1.6758,-1.7354,.8248;.7421,-1.1159,2.2674;.6611,-1.861,-1.2343;-1.0795,-1.3418,-1.4288;-1.0742,-3.7079,1.0133;-.3382,-3.706,2.4518;.2664,-4.2948,.3238;-1.8588,-3.8288,-.3942;-2.4457,-3.2422,1.7268;1.5174,4.4491,-.7625;-1.5553,-5.3898,1.3426;-2.7744,-5.4037,1.9224;-1.6004,-6.0801,.1834;-.6561,-5.9609,2.1719; g16 Output=SF4CF3_BCP_BCP_Cl.log nprocshared=32 mem=64GB chk=SF5_BCP_BCP_Cl.chk # opt=gdiis freq rwb97xd scrf=(solvent=diethylether) nosymm def2tzvp 1/18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2201,71=1,72=8,74=-58,116=1/1,2,3 4//1 5/5=2,38=5,53=8/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=11,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2205,71=1,72=8,74=-58,116=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 7/30=1/1,2,3,16 1/18=20,19=11,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 4 4 4 7 7 7 7 10 11 12 12 12 12 13 13 13 14 14 14 15 15 15 18 23 23 23 23 23 29 29 29 2 3 10 11 5 6 10 11 8 9 10 11 28 12 13 14 15 18 16 17 18 18 19 20 18 21 22 23 24 25 26 27 29 30 31 32 1.0995 1.0995 1.5404 1.5552 1.0995 1.0995 1.5403 1.5551 1.0995 1.0995 1.5404 1.555 1.7707 1.4841 1.5586 1.5572 1.5569 1.8322 1.0983 1.0983 1.5349 1.5367 1.0982 1.0979 1.5371 1.0982 1.0979 1.8121 1.6158 1.6177 1.616 1.6147 1.78 1.35 1.35 1.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 2 3 3 10 5 5 5 6 6 10 8 8 8 9 9 10 1 1 1 4 4 7 1 1 1 4 4 7 11 11 11 13 13 14 12 12 16 16 17 12 12 18 18 19 12 12 18 18 21 13 13 13 14 14 15 18 18 18 18 24 24 24 25 25 26 26 27 23 23 23 30 30 31 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 3 10 11 10 11 11 6 10 11 10 11 11 9 10 11 10 11 11 4 7 28 7 28 28 4 7 12 7 12 12 13 14 15 14 15 15 16 17 17 18 18 19 20 19 20 20 21 22 21 22 22 14 15 23 15 23 23 24 25 26 27 25 27 29 26 29 27 29 29 30 31 32 31 32 32 112.283 116.5635 116.6356 116.5587 116.6409 73.0378 112.2862 116.5597 116.6369 116.5605 116.6332 73.0425 112.2851 116.5487 116.6297 116.5668 116.6477 73.0415 88.7405 88.739 126.1488 88.7367 126.15 126.1556 87.6779 87.6813 126.8883 87.6803 126.8709 126.9082 126.8097 126.89 126.8565 87.7371 87.735 87.7277 116.6953 116.6932 112.5086 116.4859 116.4845 116.7097 116.6383 116.4569 116.4671 112.5698 116.7039 116.6404 116.4492 116.4694 112.5769 89.334 89.3058 126.63 89.1812 125.4433 125.2467 92.47 91.0214 92.194 93.4899 90.1421 89.6063 87.6816 90.2278 87.7152 89.6576 87.6655 87.7736 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 11 12 18 24 25 11 12 18 24 25 12 18 23 23 23 12 18 23 23 23 18 23 29 26 27 18 23 29 26 27 22 19 24 18 18 22 19 24 18 18 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.3102 180.1516 184.664 184.5113 180.1152 180.6598 181.264 180.4535 180.0578 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 10 10 10 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 1 1 1 4 4 4 7 7 7 11 11 14 14 15 15 11 11 13 13 15 15 11 11 13 13 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 13 13 13 13 14 14 14 14 15 15 15 15 24 24 24 25 25 25 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 4 7 28 4 7 28 4 7 28 4 7 12 4 7 12 4 7 12 1 7 28 1 7 28 1 7 28 1 7 12 1 7 12 1 7 12 1 4 28 1 4 28 1 4 28 1 4 12 1 4 12 1 4 12 13 14 15 13 14 15 13 14 15 16 17 16 17 16 17 19 20 19 20 19 20 21 22 21 22 21 22 14 15 23 14 15 23 13 15 23 13 15 23 13 14 23 13 14 23 24 25 26 27 24 25 26 27 24 25 26 27 30 31 32 30 31 32 30 31 32 30 31 32 -156.193 -67.4292 68.1922 67.4331 156.1969 -68.1817 -44.3832 44.3805 -179.9981 155.6035 67.8329 -68.3104 -67.8289 -155.5995 68.2571 43.8843 -43.8863 179.9703 156.1993 67.433 -68.1867 -67.4238 -156.1901 68.1902 44.3856 -44.3806 179.9996 -155.6021 -67.8304 68.2993 67.833 155.6047 -68.2656 -43.8853 43.8864 -179.9839 -156.1915 -67.4238 68.1919 67.4395 156.2072 -68.177 -44.385 44.3827 179.9985 155.5895 67.8214 -68.2815 -67.8384 -155.6066 68.2906 43.8846 -43.8836 -179.9864 179.9514 59.9502 -60.0947 -60.0768 179.922 59.8771 59.925 -60.0761 179.879 68.5346 -68.5567 -155.347 67.5617 -67.5333 155.3754 -68.6905 68.4531 155.2491 -67.6074 67.4277 -155.4288 68.7096 -68.4413 -155.2563 67.5928 -67.4327 155.4164 156.3121 67.123 -68.1253 -67.1254 -156.3146 68.4372 -156.3847 -67.0695 67.2185 67.0084 156.3236 -69.3885 156.3949 67.051 -67.3795 -66.9929 -156.3368 69.2327 -91.9721 177.8416 87.5744 -2.2162 28.7871 -61.3993 -151.6665 118.5429 147.5712 57.3849 -32.8823 -122.6729 92.5827 -147.4173 -27.4173 -177.1824 -57.1824 62.8176 -86.861 33.139 153.139 2.8869 122.8869 -117.1131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 32 1.00e+00 60 F Berny optimization. local minimum Step number 13 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00634 0.00952 0.02260 0.02299 0.02302 0.02307 0.02453 0.02454 0.02545 0.02575 0.02967 0.02967 0.02968 0.02968 0.02973 0.02976 0.02977 0.02987 0.03030 0.03092 0.03380 0.03386 0.04230 0.04272 0.05245 0.05311 0.05648 0.05801 0.05807 0.06521 0.06936 0.07031 0.07456 0.07668 0.07721 0.07721 0.07743 0.07748 0.09723 0.09733 0.10197 0.11993 0.12777 0.13479 0.13614 0.14866 0.15703 0.16220 0.19080 0.19667 0.20680 0.20687 0.21218 0.21638 0.23441 0.23480 0.24227 0.24234 0.24580 0.25162 0.25452 0.25762 0.25953 0.26065 0.27172 0.27866 0.28656 0.29285 0.32205 0.33740 0.33740 0.33741 0.33742 0.33742 0.33837 0.33874 0.33880 0.33888 0.33918 0.33930 0.34202 0.35359 0.45321 0.48176 0.48295 0.52275 0.54949 0.55050 0.57469 1 2 0.00022321 0.00000004 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.05831 2.05835 2.90602 2.93836 2.05832 2.05831 2.90593 2.93803 2.05836 2.05835 2.90603 2.93802 3.33950 2.79040 2.94115 2.93888 2.93800 3.46614 2.05666 2.05648 2.90401 2.90633 2.05658 2.05584 2.90775 2.05628 2.05581 3.42555 3.05856 3.07722 3.06338 3.04857 3.64357 2.49144 2.49405 2.49344 1.96727 2.03260 2.03299 2.03249 2.03310 1.27166 1.96734 2.03255 2.03303 2.03247 2.03294 1.27176 1.96730 2.03234 2.03292 2.03261 2.03320 1.27174 1.55245 1.55244 2.19916 1.55240 2.19924 2.19921 1.53103 1.53106 2.21416 1.53109 2.21397 2.21419 2.21275 2.21349 2.21354 1.53231 1.53225 1.53229 2.03418 2.03401 1.96897 2.03108 2.03094 2.03396 2.03310 2.03097 2.03092 1.96981 2.03362 2.03300 2.03071 2.03109 1.97024 1.55553 1.55469 2.20753 1.55318 2.19572 2.19000 1.60534 1.57510 1.59355 1.62570 1.58147 1.55253 1.55016 1.58931 1.49594 1.55653 1.53636 1.58653 1.93829 1.91125 1.91682 1.90062 1.90241 1.89382 3.14206 3.13475 3.15550 3.19889 3.20079 3.14312 3.15126 3.21202 3.17104 3.14717 -2.72375 -1.17102 1.19418 1.17115 2.72389 -1.19410 -0.77637 0.77636 3.14156 2.71318 1.18057 -1.19489 -1.18046 -2.71307 1.19465 0.76629 -0.76632 3.14141 2.72393 1.17116 -1.19406 -1.17094 -2.72371 1.19426 0.77645 -0.77633 -3.14154 -2.71317 -1.18059 1.19476 1.18051 2.71308 -1.19475 -0.76629 0.76628 -3.14155 -2.72382 -1.17104 1.19420 1.17121 2.72399 -1.19396 -0.77645 0.77634 3.14157 2.71294 1.18039 -1.19481 -1.18061 -2.71316 1.19483 0.76629 -0.76626 -3.14145 3.13856 1.04448 -1.05058 -1.05038 3.13872 1.04366 1.04400 -1.05009 3.13804 1.19795 -1.19714 -2.71051 1.17759 -1.17679 2.71131 -1.19934 1.19574 2.70965 -1.17846 1.17597 -2.71214 1.19917 -1.19605 -2.70984 1.17812 -1.17610 2.71186 2.72466 1.17124 -1.18909 -1.17124 -2.72466 1.19820 -2.72519 -1.17023 1.18023 1.16946 2.72442 -1.20830 2.72530 1.16949 -1.18510 -1.16875 -2.72456 1.20403 -1.64202 3.05954 1.47013 -0.08762 0.46399 -1.11764 -2.70705 2.01838 2.54396 0.96234 -0.62707 -2.18483 1.60619 -2.57733 -0.49938 -3.09395 -0.99428 1.08367 -1.50199 0.59767 2.67563 0.05398 2.15365 -2.05158 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00021 0.00020 0.00023 0.00023 0.00022 0.00025 0.00023 0.00022 0.00024 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00003 0.00041 0.00039 0.00040 0.00041 0.00041 0.00039 0.00039 0.00041 0.00037 0.00035 0.00035 0.00037 -0.00018 -0.00017 -0.00022 -0.00016 -0.00015 -0.00019 -0.00017 -0.00016 -0.00020 -0.00018 -0.00017 -0.00022 2.05831 2.05835 2.90601 2.93836 2.05832 2.05831 2.90592 2.93804 2.05836 2.05835 2.90602 2.93803 3.33951 2.79040 2.94114 2.93887 2.93799 3.46610 2.05666 2.05648 2.90400 2.90634 2.05658 2.05584 2.90774 2.05628 2.05581 3.42559 3.05862 3.07719 3.06338 3.04864 3.64361 2.49144 2.49405 2.49344 1.96727 2.03260 2.03299 2.03249 2.03310 1.27165 1.96734 2.03255 2.03303 2.03247 2.03294 1.27176 1.96730 2.03234 2.03292 2.03261 2.03320 1.27174 1.55246 1.55245 2.19916 1.55241 2.19923 2.19921 1.53103 1.53105 2.21417 1.53109 2.21398 2.21418 2.21274 2.21347 2.21354 1.53233 1.53227 1.53229 2.03418 2.03401 1.96898 2.03108 2.03093 2.03397 2.03309 2.03097 2.03091 1.96983 2.03362 2.03300 2.03071 2.03108 1.97024 1.55554 1.55470 2.20753 1.55317 2.19570 2.19001 1.60530 1.57510 1.59357 1.62569 1.58150 1.55253 1.55016 1.58930 1.49595 1.55651 1.53637 1.58652 1.93831 1.91123 1.91682 1.90063 1.90243 1.89380 3.14207 3.13473 3.15546 3.19888 3.20079 3.14312 3.15125 3.21200 3.17105 3.14714 -2.72375 -1.17102 1.19418 1.17115 2.72388 -1.19410 -0.77637 0.77636 3.14157 2.71318 1.18057 -1.19488 -1.18047 -2.71307 1.19467 0.76629 -0.76632 3.14142 2.72392 1.17115 -1.19407 -1.17094 -2.72372 1.19425 0.77645 -0.77633 -3.14154 -2.71316 -1.18059 1.19475 1.18051 2.71308 -1.19476 -0.76629 0.76628 -3.14156 -2.72382 -1.17103 1.19420 1.17120 2.72399 -1.19397 -0.77645 0.77634 3.14157 2.71294 1.18039 -1.19481 -1.18062 -2.71316 1.19482 0.76629 -0.76626 -3.14146 3.13878 1.04469 -1.05035 -1.05015 3.13894 1.04390 1.04422 -1.04987 3.13827 1.19796 -1.19715 -2.71050 1.17758 -1.17679 2.71129 -1.19935 1.19575 2.70964 -1.17845 1.17594 -2.71214 1.19917 -1.19606 -2.70984 1.17811 -1.17608 2.71187 2.72465 1.17123 -1.18912 -1.17125 -2.72466 1.19818 -2.72518 -1.17021 1.18024 1.16946 2.72442 -1.20831 2.72529 1.16947 -1.18508 -1.16875 -2.72457 1.20406 -1.64160 3.05993 1.47053 -0.08721 0.46440 -1.11725 -2.70666 2.01879 2.54433 0.96268 -0.62672 -2.18446 1.60600 -2.57751 -0.49960 -3.09411 -0.99443 1.08348 -1.50216 0.59751 2.67543 0.05380 2.15347 -2.05180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001135 0.000223 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.194063e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 4 4 4 7 7 7 7 10 11 12 12 12 12 13 13 13 14 14 14 15 15 15 18 23 23 23 23 23 29 29 29 2 3 10 11 5 6 10 11 8 9 10 11 28 12 13 14 15 18 16 17 18 18 19 20 18 21 22 23 24 25 26 27 29 30 31 32 1.0892 1.0892 1.5378 1.5549 1.0892 1.0892 1.5378 1.5547 1.0892 1.0892 1.5378 1.5547 1.7672 1.4766 1.5564 1.5552 1.5547 1.8342 1.0883 1.0882 1.5367 1.538 1.0883 1.0879 1.5387 1.0881 1.0879 1.8127 1.6185 1.6284 1.6211 1.6132 1.9281 1.3184 1.3198 1.3195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 2 3 3 10 5 5 5 6 6 10 8 8 8 9 9 10 1 1 1 4 4 7 1 1 1 4 4 7 11 11 11 13 13 14 12 12 16 16 17 12 12 18 18 19 12 12 18 18 21 13 13 13 14 14 15 18 18 18 18 24 24 24 25 25 26 26 27 23 23 23 30 30 31 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 3 10 11 10 11 11 6 10 11 10 11 11 9 10 11 10 11 11 4 7 28 7 28 28 4 7 12 7 12 12 13 14 15 14 15 15 16 17 17 18 18 19 20 19 20 20 21 22 21 22 22 14 15 23 15 23 23 24 25 26 27 25 27 29 26 29 27 29 29 30 31 32 31 32 32 112.7161 116.4591 116.4817 116.4533 116.4882 72.8605 112.7201 116.4566 116.4843 116.4521 116.4789 72.8666 112.7179 116.4446 116.4777 116.4599 116.4939 72.8653 88.9489 88.9483 126.0028 88.946 126.0071 126.0054 87.7215 87.723 126.8622 87.725 126.8511 126.8638 126.7811 126.8234 126.8264 87.7951 87.7915 87.7936 116.5501 116.54 112.8138 116.3721 116.3643 116.5376 116.488 116.3659 116.363 112.8621 116.5178 116.482 116.351 116.3728 112.8863 89.1251 89.0771 126.4819 88.9907 125.8057 125.478 91.9789 90.2465 91.3039 93.1455 90.6117 88.9535 88.8176 91.0606 85.7111 89.1826 88.0267 90.9013 111.0559 109.5066 109.8258 108.8973 108.9999 108.5077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 12 18 24 25 11 12 18 24 12 18 23 23 23 12 18 23 23 18 23 29 26 27 18 23 29 26 22 19 24 18 18 22 19 24 18 -1 -1 -1 -1 -1 -2 -2 -2 -2 180.027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.608 180.7966 183.2829 183.392 180.0876 180.5541 184.0349 181.6871 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 10 10 10 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 1 1 1 4 4 4 7 7 7 11 11 14 14 15 15 11 11 13 13 15 15 11 11 13 13 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 13 13 13 13 14 14 14 14 15 15 15 15 24 24 24 25 25 25 26 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 4 7 28 4 7 28 4 7 28 4 7 12 4 7 12 4 7 12 1 7 28 1 7 28 1 7 28 1 7 12 1 7 12 1 7 12 1 4 28 1 4 28 1 4 28 1 4 12 1 4 12 1 4 12 13 14 15 13 14 15 13 14 15 16 17 16 17 16 17 19 20 19 20 19 20 21 22 21 22 21 22 14 15 23 14 15 23 13 15 23 13 15 23 13 14 23 13 14 23 24 25 26 27 24 25 26 27 24 25 26 27 30 31 32 30 31 32 30 31 32 30 31 -156.0595 -67.0945 68.4215 67.1022 156.0671 -68.4168 -44.4827 44.4822 179.9983 155.4537 67.6415 -68.4623 -67.6356 -155.4477 68.4484 43.9053 -43.9068 179.9894 156.0697 67.1024 -68.4143 -67.09 -156.0573 68.426 44.4871 -44.4802 -179.9969 -155.453 -67.643 68.455 67.638 155.4481 -68.454 -43.9053 43.9047 -179.9974 -156.0634 -67.0955 68.4223 67.1052 156.0731 -68.409 -44.4872 44.4807 179.9986 155.4398 67.6313 -68.4575 -67.6443 -155.4528 68.4584 43.9053 -43.9032 -179.992 179.8265 59.8444 -60.1938 -60.1826 179.8353 59.7971 59.8166 -60.1655 179.7962 68.6375 -68.591 -155.3006 67.4709 -67.4252 155.3464 -68.7172 68.5107 155.2514 -67.5207 67.3781 -155.394 68.7075 -68.5288 -155.2626 67.5011 -67.3856 155.3781 156.1114 67.1069 -68.1296 -67.1071 -156.1117 68.6519 -156.1416 -67.0494 67.6224 67.0053 156.0975 -69.2307 156.1482 67.0071 -67.9015 -66.9645 -156.1056 68.9858 -94.0807 175.2988 84.2322 -5.0205 26.5845 -64.036 -155.1026 115.6446 145.7584 55.1378 -35.9287 -125.1815 92.0276 -147.6704 -28.6122 -177.2702 -56.9682 62.09 -86.0578 34.2441 153.3023 3.0931 123.395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.6245223999999 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4.23963 4.24420 4.24861 4.25005 4.25614 4.26150 4.27094 4.31751 4.33176 4.33678 4.34173 4.34702 4.35917 4.39727 4.45687 4.45810 4.46430 4.48086 4.50220 4.58806 4.60605 4.65267 4.67957 4.68380 4.68589 4.73241 4.76020 4.77847 4.78498 4.80679 4.81676 4.84197 4.88247 4.94573 4.96191 4.96630 5.00034 5.08310 5.09005 5.09469 5.11540 5.15057 5.15125 5.24076 5.27699 5.28103 5.28778 5.29782 5.31286 5.33642 5.34186 5.45877 5.86310 6.85545 6.86260 6.89122 6.89194 6.89207 6.89407 6.89536 6.89933 6.90022 6.90115 6.90382 6.90479 6.90535 6.91192 6.91829 6.92922 6.93362 6.93531 6.93905 6.94162 6.94585 6.95258 6.95987 6.96223 6.98238 6.99310 7.01048 7.01479 7.01698 7.03603 7.04773 7.04964 7.05542 7.05839 7.07564 7.12148 7.13315 7.15575 7.17223 7.17679 7.21988 7.31871 7.32096 7.38582 7.39562 7.46918 7.64031 7.66822 7.68496 8.32362 8.34037 8.34187 8.37340 8.37989 8.38104 8.42403 8.44171 8.45773 8.47530 8.48356 8.50826 8.53991 8.55159 8.62594 8.72344 8.72886 8.73668 8.78280 8.78859 8.79175 8.82866 8.83988 8.85359 8.88861 8.91132 8.93176 8.96049 8.98837 9.02240 9.03993 9.05832 9.06070 9.17745 9.18452 9.63591 9.63675 9.80598 10.87844 10.87847 11.50059 20.91987 22.37387 22.40183 22.69832 22.69872 22.73052 22.77071 22.93571 22.97033 23.47892 23.62677 24.27898 25.98866 57.06444 57.13071 57.25418 57.29949 57.47052 57.59488 57.62166 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C H H C H H C H H C C C C C C H H C H H H H S F F F F Cl C F F F -0.107423 0.117343 0.117344 -0.107902 0.117304 0.117416 -0.108380 0.117423 0.117488 0.005319 -0.359761 -0.130296 -0.042161 -0.053005 -0.057916 0.124894 0.124857 -0.137151 0.127232 0.126463 0.128260 0.127547 0.763597 -0.242834 -0.251856 -0.245790 -0.235538 -0.139747 0.414782 -0.142201 -0.142722 -0.142583 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2509 1.2306 -0.1533 1.2652 -128.1288 -157.7988 -126.5630 -9.9598 2.1836 7.1749 9.3681 -20.3019 10.9339 -9.9598 2.1836 7.1749 121.0139 487.4993 -188.5311 25.9981 166.5452 -62.3890 41.1049 173.6737 -61.4576 1.6551 -1443.4229 -10204.5223 -1128.1558 -1419.8142 338.7767 -1502.5916 1164.2914 324.9053 1107.6944 -1919.8521 -432.9474 -1855.3461 379.5942 123.2471 -471.4611 0 -1983.6544802 8.431E-9 4.708E-6 6.9649431,-15.0940003,8.1290572,-7.4048569,1.6234532,5.3343387 C01 [X(C11H12Cl1F7S1)] 0.0987186 0.484139 -0.0603311 -0.000001698 0.000003582 -0.000003861 -0.000001112 0.000000217 -0.000004344 -0.000004193 0.000001496 -0.000002036 -0.000002256 0.000005213 0.000003165 -0.000001371 0.000000459 0.000004671 -0.000004649 0.000001994 0.000002776 0.000003661 0.000002230 0.000001206 0.000002667 -0.000001041 0.000002647 0.000002324 -0.000001330 -0.000001394 -0.000004134 -0.000006873 0.000002610 -0.000001110 -0.000002338 -0.000001292 -0.000005040 -0.000010297 0.000003808 -0.000001822 0.000000981 0.000000382 0.000004386 -0.000000169 -0.000000771 0.000001681 0.000000291 0.000000323 0.000000788 0.000000124 0.000004365 0.000003808 -0.000001690 0.000002174 0.000003043 0.000016946 -0.000003354 0.000000089 -0.000000473 -0.000004784 0.000002430 -0.000001382 -0.000002983 -0.000003379 0.000001551 -0.000001897 -0.000003437 0.000001306 0.000002185 0.000007783 -0.000009885 -0.000018379 0.000011116 0.000001804 0.000013217 -0.000000658 0.000000056 -0.000004284 -0.000001274 0.000001648 -0.000000841 -0.000009715 0.000006619 0.000007936 -0.000001222 0.000002689 0.000000044 -0.000002686 -0.000007419 0.000003801 0.000000741 -0.000003710 0.000002545 0.000000280 0.000001312 0.000000164 0.000004959 -0.000003913 -0.000007801 332.6245223999999 AuxInfo=1/0/N:1;4;7;10;11;12;13;14;15;18;29;28;24;25;26;27;30;31;32;23;2;3;5;6;8;9;16;17;19;20;21;22/rA:32nC0H0H0C0H0H0C0H0H0C0C0C0C0C0C0H0H0C0H0H0H0H0S0F0F0F0F0Cl0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7835,1.5079,-.6984;2.6896,1.3498,-.1149;1.9057,1.2378,-1.7465;-.2675,2.1175,-.9524;-1.2194,2.5117,-.5991;-.2769,1.8864,-2.0168;.6638,2.2507,.986;-.2284,2.6535,1.4637;1.4979,2.1404,1.6778;.9999,2.7994,-.4107;.4446,1.0914,-.0265;-.002,-.2818,.2822;-1.3412,-.6964,.9583;.7126,-1.309,1.2057;-.2252,-1.4392,-.7316;-2.2482,-.5397,.3776;-1.4599,-.4292,2.0065;-.5587,-1.9866,.6673;1.6606,-1.7067,.8486;.7243,-1.0794,2.2691;.6644,-1.8447,-1.2095;-1.0611,-1.3277,-1.4188;-1.0953,-3.6786,1.0345;-.3177,-3.677,2.454;.2281,-4.2673,.2904;-1.9406,-3.7499,-.3469;-2.4282,-3.1851,1.7977;1.5341,4.4428,-.7802;-1.5665,-5.5231,1.3401;-2.7355,-5.6199,1.9421;-1.6262,-6.1598,.1856;-.6478,-6.1013,2.0903; Gaussian 16 GINC-EXP-6-30 KEVINKWY Title Card Required ES64L-G16RevC.01 RwB97XD def2TZVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.6245223999999 AuxInfo=1/0/N:1;4;7;10;11;12;13;14;15;18;29;28;24;25;26;27;30;31;32;23;2;3;5;6;8;9;16;17;19;20;21;22/rA:32nC0H0H0C0H0H0C0H0H0C0C0C0C0C0C0H0H0C0H0H0H0H0S0F0F0F0F0Cl0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7835,1.5079,-.6984;2.6896,1.3498,-.1149;1.9057,1.2378,-1.7465;-.2675,2.1175,-.9524;-1.2194,2.5117,-.5991;-.2769,1.8864,-2.0168;.6638,2.2507,.986;-.2284,2.6535,1.4637;1.4979,2.1404,1.6778;.9999,2.7994,-.4107;.4446,1.0914,-.0265;-.002,-.2818,.2822;-1.3412,-.6964,.9583;.7126,-1.309,1.2057;-.2252,-1.4392,-.7316;-2.2482,-.5397,.3776;-1.4599,-.4292,2.0065;-.5587,-1.9866,.6673;1.6606,-1.7067,.8486;.7243,-1.0794,2.2691;.6644,-1.8447,-1.2095;-1.0611,-1.3277,-1.4188;-1.0953,-3.6786,1.0345;-.3177,-3.677,2.454;.2281,-4.2673,.2904;-1.9406,-3.7499,-.3469;-2.4282,-3.1851,1.7977;1.5341,4.4428,-.7802;-1.5665,-5.5231,1.3401;-2.7355,-5.6199,1.9421;-1.6262,-6.1598,.1856;-.6479,-6.1013,2.0903; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 4 4 4 7 7 7 7 10 11 12 12 12 12 13 13 13 14 14 14 15 15 15 18 23 23 23 23 23 29 29 29 2 3 10 11 5 6 10 11 8 9 10 11 28 12 13 14 15 18 16 17 18 18 19 20 18 21 22 23 24 25 26 27 29 30 31 32 1.0892 1.0892 1.5378 1.5549 1.0892 1.0892 1.5378 1.5547 1.0892 1.0892 1.5378 1.5547 1.7672 1.4766 1.5564 1.5552 1.5547 1.8342 1.0883 1.0882 1.5367 1.538 1.0883 1.0879 1.5387 1.0881 1.0879 1.8127 1.6185 1.6284 1.6211 1.6132 1.9281 1.3184 1.3198 1.3195 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 2 3 3 10 5 5 5 6 6 10 8 8 8 9 9 10 1 1 1 4 4 7 1 1 1 4 4 7 11 11 11 13 13 14 12 12 16 16 17 12 12 18 18 19 12 12 18 18 21 13 13 13 14 14 15 18 18 18 18 24 24 24 25 25 26 26 27 23 23 23 30 30 31 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 3 10 11 10 11 11 6 10 11 10 11 11 9 10 11 10 11 11 4 7 28 7 28 28 4 7 12 7 12 12 13 14 15 14 15 15 16 17 17 18 18 19 20 19 20 20 21 22 21 22 22 14 15 23 15 23 23 24 25 26 27 25 27 29 26 29 27 29 29 30 31 32 31 32 32 112.7161 116.4591 116.4817 116.4533 116.4882 72.8605 112.7201 116.4566 116.4843 116.4521 116.4789 72.8666 112.7179 116.4446 116.4777 116.4599 116.4939 72.8653 88.9489 88.9483 126.0028 88.946 126.0071 126.0054 87.7215 87.723 126.8622 87.725 126.8511 126.8638 126.7811 126.8234 126.8264 87.7951 87.7915 87.7936 116.5501 116.54 112.8138 116.3721 116.3643 116.5376 116.488 116.3659 116.363 112.8621 116.5178 116.482 116.351 116.3728 112.8863 89.1251 89.0771 126.4819 88.9907 125.8057 125.478 91.9789 90.2465 91.3039 93.1455 90.6117 88.9535 88.8176 91.0606 85.7111 89.1826 88.0267 90.9013 111.0559 109.5066 109.8258 108.8973 108.9999 108.5077 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 11 12 18 24 25 11 12 18 24 25 12 18 23 23 23 12 18 23 23 23 18 23 29 26 27 18 23 29 26 27 22 19 24 18 18 22 19 24 18 18 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.608 180.7966 183.2829 183.392 180.0876 180.5541 184.0349 181.6871 180.3193 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 10 10 10 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 1 1 1 4 4 4 7 7 7 11 11 14 14 15 15 11 11 13 13 15 15 11 11 13 13 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 13 13 13 13 14 14 14 14 15 15 15 15 24 24 24 25 25 25 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 4 7 28 4 7 28 4 7 28 4 7 12 4 7 12 4 7 12 1 7 28 1 7 28 1 7 28 1 7 12 1 7 12 1 7 12 1 4 28 1 4 28 1 4 28 1 4 12 1 4 12 1 4 12 13 14 15 13 14 15 13 14 15 16 17 16 17 16 17 19 20 19 20 19 20 21 22 21 22 21 22 14 15 23 14 15 23 13 15 23 13 15 23 13 14 23 13 14 23 24 25 26 27 24 25 26 27 24 25 26 27 30 31 32 30 31 32 30 31 32 30 31 32 -156.0595 -67.0945 68.4215 67.1022 156.0671 -68.4168 -44.4827 44.4822 179.9983 155.4537 67.6415 -68.4623 -67.6356 -155.4477 68.4484 43.9053 -43.9068 179.9894 156.0697 67.1024 -68.4143 -67.09 -156.0573 68.426 44.4871 -44.4802 -179.9969 -155.453 -67.643 68.455 67.638 155.4481 -68.454 -43.9053 43.9047 -179.9974 -156.0634 -67.0955 68.4223 67.1052 156.0731 -68.409 -44.4872 44.4807 179.9986 155.4398 67.6313 -68.4575 -67.6443 -155.4528 68.4584 43.9053 -43.9032 -179.992 179.8265 59.8444 -60.1938 -60.1826 179.8353 59.7971 59.8166 -60.1655 179.7962 68.6375 -68.591 -155.3006 67.4709 -67.4252 155.3464 -68.7172 68.5107 155.2514 -67.5207 67.3781 -155.394 68.7075 -68.5288 -155.2626 67.5011 -67.3856 155.3781 156.1114 67.1069 -68.1296 -67.1071 -156.1117 68.6519 -156.1416 -67.0494 67.6224 67.0053 156.0975 -69.2307 156.1482 67.0071 -67.9015 -66.9645 -156.1056 68.9858 -94.0807 175.2988 84.2322 -5.0205 26.5845 -64.036 -155.1026 115.6446 145.7584 55.1378 -35.9287 -125.1815 92.0276 -147.6704 -28.6122 -177.2702 -56.9682 62.09 -86.0578 34.2441 153.3023 3.0931 123.395 -117.5468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00010 0.00022 0.00183 0.01235 0.01253 0.01718 0.01746 0.02021 0.02057 0.02156 0.02185 0.02649 0.02660 0.02698 0.02731 0.03062 0.03072 0.03186 0.03279 0.03295 0.03302 0.03318 0.03323 0.03506 0.03542 0.04579 0.04602 0.04789 0.04808 0.04860 0.04863 0.04880 0.04883 0.04902 0.04904 0.06739 0.06850 0.08969 0.09064 0.09079 0.09149 0.10459 0.11436 0.12344 0.12881 0.13328 0.13367 0.13497 0.13714 0.13825 0.14387 0.15328 0.15777 0.16032 0.16247 0.17998 0.18794 0.21159 0.21174 0.23028 0.23536 0.23603 0.23678 0.24213 0.26471 0.26880 0.27490 0.27513 0.27638 0.28501 0.30152 0.32777 0.34210 0.34521 0.34552 0.34559 0.34639 0.34759 0.34771 0.34869 0.34937 0.35056 0.35086 0.35097 0.35513 0.36421 0.38460 0.38626 0.44807 0.59435 Angle between quadratic step and forces= 83.38 degrees. 1 2 3 0.00228621 0.00000882 0.00000000 0.00000838 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.05831 2.05835 2.90602 2.93836 2.05832 2.05831 2.90593 2.93803 2.05836 2.05835 2.90603 2.93802 3.33950 2.79040 2.94115 2.93888 2.93800 3.46614 2.05666 2.05648 2.90401 2.90633 2.05658 2.05584 2.90775 2.05628 2.05581 3.42555 3.05856 3.07722 3.06338 3.04857 3.64357 2.49144 2.49405 2.49344 1.96727 2.03260 2.03299 2.03249 2.03310 1.27166 1.96734 2.03255 2.03303 2.03247 2.03294 1.27176 1.96730 2.03234 2.03292 2.03261 2.03320 1.27174 1.55245 1.55244 2.19916 1.55240 2.19924 2.19921 1.53103 1.53106 2.21416 1.53109 2.21397 2.21419 2.21275 2.21349 2.21354 1.53231 1.53225 1.53229 2.03418 2.03401 1.96897 2.03108 2.03094 2.03396 2.03310 2.03097 2.03092 1.96981 2.03362 2.03300 2.03071 2.03109 1.97024 1.55553 1.55469 2.20753 1.55318 2.19572 2.19000 1.60534 1.57510 1.59355 1.62570 1.58147 1.55253 1.55016 1.58931 1.49594 1.55653 1.53636 1.58653 1.93829 1.91125 1.91682 1.90062 1.90241 1.89382 3.14206 3.13475 3.15550 3.19889 3.20079 3.14312 3.15126 3.21202 3.17104 3.14717 -2.72375 -1.17102 1.19418 1.17115 2.72389 -1.19410 -0.77637 0.77636 3.14156 2.71318 1.18057 -1.19489 -1.18046 -2.71307 1.19465 0.76629 -0.76632 3.14141 2.72393 1.17116 -1.19406 -1.17094 -2.72371 1.19426 0.77645 -0.77633 -3.14154 -2.71317 -1.18059 1.19476 1.18051 2.71308 -1.19475 -0.76629 0.76628 -3.14155 -2.72382 -1.17104 1.19420 1.17121 2.72399 -1.19396 -0.77645 0.77634 3.14157 2.71294 1.18039 -1.19481 -1.18061 -2.71316 1.19483 0.76629 -0.76626 -3.14145 3.13856 1.04448 -1.05058 -1.05038 3.13872 1.04366 1.04400 -1.05009 3.13804 1.19795 -1.19714 -2.71051 1.17759 -1.17679 2.71131 -1.19934 1.19574 2.70965 -1.17846 1.17597 -2.71214 1.19917 -1.19605 -2.70984 1.17812 -1.17610 2.71186 2.72466 1.17124 -1.18909 -1.17124 -2.72466 1.19820 -2.72519 -1.17023 1.18023 1.16946 2.72442 -1.20830 2.72530 1.16949 -1.18510 -1.16875 -2.72456 1.20403 -1.64202 3.05954 1.47013 -0.08762 0.46399 -1.11764 -2.70705 2.01838 2.54396 0.96234 -0.62707 -2.18483 1.60619 -2.57733 -0.49938 -3.09395 -0.99428 1.08367 -1.50199 0.59767 2.67563 0.05398 2.15365 -2.05158 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00006 0.00036 0.00005 -0.00032 0.00002 0.00007 -0.00002 -0.00004 0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00016 -0.00000 0.00011 0.00003 0.00042 0.00014 -0.00116 -0.00033 -0.00020 -0.00022 0.00123 0.00016 0.00014 0.00041 -0.00057 0.00018 -0.00011 -0.00006 0.00000 0.00002 -0.00133 -0.00006 0.00003 -0.00001 0.00001 0.00021 0.00009 -0.00055 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00059 0.00059 0.00060 0.00061 0.00061 0.00062 0.00060 0.00060 0.00062 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00025 -0.00017 0.00016 0.00038 0.00027 -0.00015 0.00018 0.00040 0.00027 -0.00015 0.00018 0.00040 -0.00937 -0.00879 -0.00895 -0.00885 -0.00827 -0.00843 -0.00927 -0.00869 -0.00885 -0.00948 -0.00890 -0.00906 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00006 0.00036 0.00005 -0.00032 0.00002 0.00007 -0.00002 -0.00004 0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00016 0.00000 0.00011 0.00003 0.00042 0.00014 -0.00116 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-0.00003 0.00000 -0.00001 -0.00002 0.00025 -0.00017 0.00016 0.00038 0.00027 -0.00015 0.00018 0.00040 0.00027 -0.00015 0.00018 0.00040 -0.00937 -0.00879 -0.00895 -0.00885 -0.00827 -0.00843 -0.00927 -0.00869 -0.00885 -0.00948 -0.00890 -0.00906 2.05831 2.05835 2.90601 2.93837 2.05832 2.05831 2.90591 2.93804 2.05836 2.05834 2.90601 2.93804 3.33952 2.79041 2.94114 2.93888 2.93799 3.46609 2.05666 2.05648 2.90400 2.90632 2.05658 2.05584 2.90774 2.05628 2.05581 3.42562 3.05892 3.07727 3.06306 3.04859 3.64364 2.49142 2.49401 2.49350 1.96727 2.03260 2.03299 2.03250 2.03310 1.27165 1.96734 2.03256 2.03303 2.03247 2.03294 1.27176 1.96730 2.03234 2.03292 2.03261 2.03319 1.27174 1.55246 1.55245 2.19915 1.55241 2.19923 2.19921 1.53103 1.53105 2.21417 1.53108 2.21399 2.21418 2.21275 2.21347 2.21353 1.53232 1.53226 1.53229 2.03418 2.03401 1.96898 2.03108 2.03093 2.03397 2.03309 2.03097 2.03091 1.96983 2.03361 2.03300 2.03071 2.03109 1.97024 1.55554 1.55470 2.20751 1.55319 2.19573 2.18998 1.60517 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-1.20833 2.72529 1.16947 -1.18514 -1.16875 -2.72457 1.20401 -1.64177 3.05937 1.47029 -0.08725 0.46425 -1.11779 -2.70687 2.01877 2.54423 0.96218 -0.62690 -2.18443 1.59682 -2.58612 -0.50832 -3.10280 -1.00256 1.07524 -1.51126 0.58898 2.66678 0.04450 2.14475 -2.06064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.019933 0.002286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.629623e-08 def2TZVP (5D, 7F) 32 32 32 1.00e+00 60 F 0.000000 1.089213 0.000000 1.089231 1.813589 0.000000 2.154704 3.167789 2.475356 0.000000 3.167823 4.106644 3.564547 1.089218 0.000000 2.475194 3.564381 2.292929 1.089211 1.813619 0.000000 2.154730 2.475356 3.167836 2.154649 2.475310 3.167706 0.000000 3.167790 3.564564 4.106598 2.475122 2.292846 3.564306 1.089237 0.000000 2.475478 2.293227 3.564681 3.167804 3.564514 4.106594 1.089230 1.813627 0.000000 1.537801 2.245848 2.245795 1.537751 2.245778 2.245719 1.537803 2.245699 2.245872 0.000000 1.554913 2.261540 2.261630 1.554739 2.261417 2.261348 1.554736 2.261351 2.261535 1.836640 0.000000 2.711617 3.172453 3.172475 2.711330 3.172123 3.172037 2.711476 3.172242 3.172474 3.313256 1.476616 0.000000 4.167424 4.646030 4.647558 3.566706 3.568190 4.080971 3.564519 3.565856 4.077441 4.424374 2.711986 1.556389 0.000000 3.564699 3.566664 4.077399 4.166348 4.646221 4.644733 3.566710 4.080808 3.568966 4.424201 2.711406 1.555189 2.157478 0.000000 3.566719 4.081000 3.568954 3.563799 4.076246 3.565656 4.166016 4.644292 4.646270 4.423744 2.711022 1.554722 2.157084 2.156293 0.000000 4.648184 5.309863 4.992700 3.571120 3.365030 3.937643 4.078758 3.931385 4.786136 4.724530 3.174110 2.262982 1.088340 3.169279 2.476327 0.000000 4.646321 4.988251 5.309552 4.081945 3.936443 4.790396 3.568282 3.363601 3.931789 4.724039 3.173639 2.262789 1.088243 2.476893 3.168892 1.813068 0.000000 4.422924 4.721662 4.721909 4.421676 4.719580 4.720491 4.421538 4.719458 4.720430 5.147454 3.310815 1.834200 1.536734 1.537964 1.538713 2.243182 2.243015 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7.137288 6.185107 6.408111 6.143391 7.203207 5.428771 4.042752 3.488394 2.868388 3.894158 4.228617 3.471773 2.471478 3.220766 2.804939 4.212221 4.590295 1.618520 0.000000 6.062228 6.146159 6.104959 6.523512 6.988696 6.591390 6.569475 7.034397 6.678051 7.143237 5.372446 3.992176 3.957330 3.134423 3.041100 4.476058 4.530529 2.441933 2.986697 3.784729 2.882532 3.636617 1.628395 2.308148 0.000000 6.452704 6.891973 6.452213 6.131251 6.308035 6.109358 6.675792 6.871168 7.114652 7.179399 5.406455 4.022622 3.374405 3.925366 2.903458 3.305254 4.098379 2.459183 4.309568 4.590927 3.340599 2.790995 1.621072 3.237911 2.318894 0.000000 6.781846 7.100328 7.134901 6.352101 6.297567 6.700618 6.306081 6.248181 6.617368 7.241735 5.465234 4.075798 2.842522 3.706102 3.781369 3.007874 2.928571 2.491872 4.450235 3.820292 4.517005 3.957895 1.613233 2.264234 3.240196 2.270634 0.000000 2.946644 3.368172 3.368067 2.946655 3.368116 3.368127 2.946679 3.368027 3.368153 1.767187 3.603828 5.080443 6.140169 6.140183 6.139715 6.361822 6.361321 6.914642 6.362848 6.359956 6.361950 6.359437 8.727292 8.934301 8.872388 8.909699 8.973932 0.000000 8.050697 8.213907 8.203321 8.082193 8.272790 8.236047 8.095128 8.286276 8.260394 8.883451 7.047244 5.571184 4.847039 4.792897 4.771744 5.121076 5.138442 3.738412 5.022045 5.085032 5.000774 5.046650 1.928092 2.491658 2.428910 2.475916 2.533360 10.650364 0.000000 8.843022 9.068556 9.065052 8.621820 8.653229 8.835225 8.626369 8.658089 8.843821 9.506439 7.683035 6.222699 5.210815 5.569199 5.561326 5.337892 5.345529 4.423201 5.986178 5.717799 5.978548 5.702818 2.698583 3.143632 3.652450 3.060720 2.458301 11.264944 1.318415 0.000000 8.438142 8.666663 8.422206 8.464932 8.716442 8.450601 8.753345 9.014520 8.993365 9.355190 7.544085 6.099051 5.525148 5.481059 5.008840 5.657665 6.015276 4.334492 5.574330 5.972996 5.080665 5.122779 2.675596 3.608634 2.651639 2.487980 3.477146 11.105737 1.319794 2.146433 0.000000 8.461023 8.456978 8.666330 8.772195 9.041207 8.989379 8.526158 8.787216 8.526459 9.391087 7.576884 6.128052 5.565561 5.059680 5.465986 6.035399 5.730585 4.354799 5.116992 5.209092 5.543363 5.939025 2.680345 2.473577 2.714841 3.624927 3.429178 11.143629 1.319473 2.147545 2.142064 0.000000 1.1216292 0.1078782 0.1078450 1 -1983.65448021 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.42D-14 1.01D-09 XBig12= 6.80D+01 1.90D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.42D-14 1.01D-09 XBig12= 6.37D+00 3.42D-01. 96 vectors produced by pass 2 Test12= 5.42D-14 1.01D-09 XBig12= 2.01D-01 7.71D-02. 96 vectors produced by pass 3 Test12= 5.42D-14 1.01D-09 XBig12= 3.48D-03 1.26D-02. 96 vectors produced by pass 4 Test12= 5.42D-14 1.01D-09 XBig12= 5.71D-05 1.12D-03. 96 vectors produced by pass 5 Test12= 5.42D-14 1.01D-09 XBig12= 6.32D-07 7.65D-05. 96 vectors produced by pass 6 Test12= 5.42D-14 1.01D-09 XBig12= 5.26D-09 7.72D-06. 56 vectors produced by pass 7 Test12= 5.42D-14 1.01D-09 XBig12= 3.35D-11 6.23D-07. 4 vectors produced by pass 8 Test12= 5.42D-14 1.01D-09 XBig12= 2.09D-13 4.78D-08. 3 vectors produced by pass 9 Test12= 5.42D-14 1.01D-09 XBig12= 1.08D-14 1.34D-08. 2 vectors produced by pass 10 Test12= 5.42D-14 1.01D-09 XBig12= 2.15D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 737 with 99 vectors. Isotropic polarizability for W= 0.000000 188.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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3.64014 3.64298 3.65796 3.67167 3.70731 3.71251 3.71700 3.72666 3.72992 3.75075 3.75355 3.76089 3.77657 3.77902 3.79289 3.79471 3.79984 3.81648 3.81890 3.83139 3.83297 3.83553 3.85235 3.87127 3.88258 3.89559 3.90030 3.92944 3.93025 3.93940 3.96045 3.96508 3.97341 3.97612 3.98572 4.00508 4.02091 4.02917 4.03235 4.03817 4.04203 4.05271 4.05645 4.07448 4.08391 4.09531 4.10506 4.11985 4.13742 4.16072 4.16223 4.21417 4.22911 4.23963 4.24420 4.24861 4.25005 4.25614 4.26150 4.27094 4.31751 4.33176 4.33678 4.34173 4.34702 4.35917 4.39727 4.45687 4.45810 4.46430 4.48086 4.50220 4.58806 4.60605 4.65267 4.67957 4.68380 4.68589 4.73241 4.76020 4.77847 4.78498 4.80679 4.81676 4.84197 4.88247 4.94573 4.96191 4.96630 5.00034 5.08310 5.09005 5.09469 5.11540 5.15057 5.15125 5.24076 5.27699 5.28103 5.28778 5.29782 5.31286 5.33642 5.34186 5.45877 5.86310 6.85545 6.86260 6.89122 6.89194 6.89207 6.89407 6.89536 6.89932 6.90022 6.90115 6.90382 6.90479 6.90535 6.91192 6.91829 6.92922 6.93361 6.93531 6.93905 6.94162 6.94585 6.95258 6.95987 6.96223 6.98238 6.99310 7.01048 7.01479 7.01698 7.03603 7.04773 7.04964 7.05542 7.05839 7.07564 7.12148 7.13315 7.15575 7.17223 7.17679 7.21988 7.31871 7.32096 7.38582 7.39562 7.46918 7.64031 7.66822 7.68496 8.32362 8.34037 8.34187 8.37340 8.37989 8.38104 8.42403 8.44171 8.45773 8.47530 8.48356 8.50826 8.53991 8.55159 8.62594 8.72344 8.72886 8.73668 8.78280 8.78859 8.79175 8.82866 8.83988 8.85359 8.88861 8.91132 8.93176 8.96049 8.98837 9.02240 9.03993 9.05832 9.06070 9.17745 9.18452 9.63591 9.63675 9.80598 10.87844 10.87847 11.50059 20.91987 22.37387 22.40183 22.69832 22.69872 22.73052 22.77071 22.93571 22.97033 23.47892 23.62677 24.27898 25.98866 57.06444 57.13071 57.25418 57.29949 57.47052 57.59488 57.62166 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C H H C H H C H H C C C C C C H H C H H H H S F F F F Cl C F F F -0.107423 0.117343 0.117344 -0.107901 0.117304 0.117416 -0.108380 0.117423 0.117488 0.005319 -0.359761 -0.130296 -0.042161 -0.053005 -0.057916 0.124894 0.124857 -0.137150 0.127232 0.126463 0.128260 0.127547 0.763597 -0.242834 -0.251856 -0.245791 -0.235538 -0.139747 0.414782 -0.142202 -0.142722 -0.142582 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 7 10 11 12 13 14 15 18 23 24 25 26 27 28 29 30 31 32 C C C C C C C C C C S F F F F Cl C F F F 0.127264 0.126818 0.126531 0.005319 -0.359761 -0.130296 0.207589 0.200690 0.197890 -0.137150 0.763597 -0.242834 -0.251856 -0.245791 -0.235538 -0.139747 0.414782 -0.142202 -0.142722 -0.142582 0.00000 171.641 19.076 226.290 -4.172 -13.069 168.303 171.722 4.942 185.254 -1.175 -3.458 170.778 -3.8811 -0.0016 -0.0008 0.0015 2.0828 6.8701 12.2019 20.0279 40.9501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3316 17.2046 40.9478 43.9406 54.4297 109.2800 117.9015 174.1563 217.0613 223.1149 279.5589 290.8717 306.0479 322.5242 325.8669 352.2053 359.1627 365.5253 390.6358 422.6431 424.7039 443.3402 473.9132 477.8429 483.3973 560.4379 561.4480 564.3533 572.0864 574.8051 576.5511 580.0448 603.5868 697.9571 787.3021 788.2752 795.5517 807.1283 807.9144 840.8859 842.1362 897.2314 915.3660 924.5909 971.6865 975.1366 1001.4609 1019.7041 1060.6775 1068.7075 1069.3162 1091.6537 1092.9464 1136.9058 1137.3366 1144.4757 1145.6181 1155.1147 1157.9689 1158.6832 1174.6058 1175.5922 1191.4676 1192.2518 1194.8153 1213.7028 1213.8758 1242.0463 1244.0405 1248.4966 1266.2615 1457.5408 1502.9502 1503.2189 1505.3166 1505.9568 1562.1360 1578.2134 3085.7469 3086.3505 3093.9948 3097.4754 3099.9579 3105.5761 3159.9709 3163.2597 3163.5824 3173.9897 3177.5813 3179.5759 16.8692 4.0864 10.2767 9.2500 2.7417 9.0055 8.9787 11.4058 7.6516 7.2445 5.9216 5.4045 13.1314 16.2496 10.7052 9.0266 6.7676 10.4881 8.0570 4.4885 3.8015 9.2479 6.3837 6.9184 4.9360 1.9389 1.9356 16.5480 4.7509 2.6261 2.6730 5.1789 18.7635 14.7916 24.1391 24.6924 15.1921 2.9787 2.9750 2.7763 2.7949 3.4427 5.3655 3.8549 1.2169 1.2336 1.0212 1.0286 2.7406 2.8794 2.8539 2.2703 2.2644 1.4146 1.4170 1.3728 1.3755 13.0189 1.4007 1.3929 1.4769 1.5079 1.9394 1.8643 4.6535 3.2230 3.2354 1.8180 13.1262 13.1308 1.8110 3.2909 1.1079 1.1078 1.1065 1.1061 1.1894 1.4747 1.0546 1.0546 1.0564 1.0547 1.0548 1.0564 1.1143 1.1129 1.1130 1.1142 1.1137 1.1137 0.0013 0.0007 0.0102 0.0105 0.0048 0.0634 0.0735 0.2038 0.2124 0.2125 0.2727 0.2694 0.7247 0.9959 0.6698 0.6597 0.5144 0.8256 0.7244 0.4724 0.4040 1.0709 0.8447 0.9307 0.6796 0.3588 0.3595 3.1053 0.9161 0.5112 0.5235 1.0266 4.0276 4.2454 8.8157 9.0400 5.6651 1.1433 1.1441 1.1566 1.1679 1.6329 2.6488 1.9416 0.6770 0.6911 0.6034 0.6302 1.8166 1.9376 1.9226 1.5941 1.5937 1.0773 1.0799 1.0595 1.0636 10.2347 1.1066 1.1018 1.2006 1.2279 1.6221 1.5613 3.9141 2.7973 2.8088 1.6525 11.9690 12.0591 1.7109 4.1191 1.4745 1.4749 1.4773 1.4780 1.7101 2.1641 5.9162 5.9185 5.9580 5.9623 5.9719 6.0028 6.5554 6.5613 6.5628 6.6137 6.6252 6.6337 0.1280 0.0054 1.2881 1.1906 0.0499 0.6283 0.6146 1.4228 0.1655 0.0480 0.1489 0.3666 0.8891 0.7251 1.0229 1.9908 2.4687 3.0707 64.2865 0.8381 1.0464 0.2923 0.2283 0.4457 7.0691 0.5200 0.5850 0.3833 1.0912 0.9000 0.1196 1.0328 7.2940 528.5470 407.7778 412.0529 63.5494 2.1195 2.0155 0.6942 0.7620 47.9094 5.4995 32.7287 0.0025 0.0022 0.0006 0.0109 90.0241 0.0838 0.1679 0.3194 0.3672 1.0607 1.1973 0.1418 0.1490 306.6495 1.1279 0.6861 0.1682 0.2985 5.9966 5.8694 141.8767 1.9337 1.7022 25.9620 347.8103 357.9740 190.5842 1.1643 3.9012 4.0204 2.6608 2.9965 3.2072 3.6436 54.7906 53.7476 0.0643 45.2021 41.8071 2.2644 0.4926 44.1892 43.9532 8.5343 26.1930 26.8295 -0.01 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